============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 21 1.000 -7.204 10.141 4.482 -99.200 -91.000 TYR 26 0.840 8.282 -0.514 5.306 -99.200 -91.000 PHE 36 1.000 -5.696 0.799 -4.371 -99.200 -91.000 TYR 39 0.840 -8.535 -4.404 -6.094 -99.200 -91.000 TYR 49 0.840 5.957 9.721 -0.469 -99.200 -91.000 PHE 59 1.000 -1.778 12.807 4.618 -99.200 -91.000 PHE 61 1.000 -5.129 13.488 -1.772 -99.200 -91.000 TYR 63 0.840 -6.113 12.520 -8.515 -99.200 -91.000 PHE 64 1.000 -9.128 3.693 -9.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqcA9 GLY 103 HA2 0.05 -0.09 0.13 -0.51 4.01 3.59 2cqcA9 GLY 103 HA3 0.01 0.02 0.06 -0.51 4.01 3.59 2cqcA9 SER 104 H 0.02 0.03 0.04 -0.55 8.46 8.01 2cqcA9 SER 104 HA -0.01 0.02 0.39 -0.75 4.49 4.14 2cqcA9 SER 104 HB2 0.01 0.06 0.04 -0.04 3.95 4.01 2cqcA9 SER 104 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2cqcA9 SER 105 H -0.01 0.04 0.13 -0.55 8.46 8.08 2cqcA9 SER 105 HA -0.02 0.09 0.42 -0.75 4.49 4.22 2cqcA9 SER 105 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 2cqcA9 SER 105 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2cqcA9 GLY 106 H -0.01 0.09 0.12 -0.55 8.43 8.08 2cqcA9 GLY 106 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2cqcA9 GLY 106 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 2cqcA9 SER 107 H -0.00 0.02 -0.15 -0.55 8.46 7.78 2cqcA9 SER 107 HA 0.01 -0.03 0.23 -0.75 4.49 3.95 2cqcA9 SER 107 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2cqcA9 SER 107 HB3 0.01 0.01 -0.07 -0.04 3.93 3.84 2cqcA9 SER 108 H 0.01 0.01 0.16 -0.55 8.46 8.09 2cqcA9 SER 108 HA 0.01 0.19 0.63 -0.75 4.49 4.56 2cqcA9 SER 108 HB2 0.01 -0.12 0.16 -0.04 3.95 3.96 2cqcA9 SER 108 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2cqcA9 GLY 109 H 0.01 -0.01 0.07 -0.55 8.43 7.96 2cqcA9 GLY 109 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2cqcA9 GLY 109 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 2cqcA9 ASN 110 H 0.01 0.04 0.16 -0.55 8.53 8.20 2cqcA9 ASN 110 HA 0.01 0.14 0.49 -0.75 4.76 4.64 2cqcA9 ASN 110 HB2 0.00 0.02 0.17 -0.04 2.88 3.03 2cqcA9 ASN 110 HB3 0.00 -0.07 0.22 -0.04 2.79 2.91 2cqcA9 ASN 110 HD21 0.00 -0.05 -0.30 -0.04 7.03 6.64 2cqcA9 ASN 110 HD22 0.00 -0.02 -0.13 -0.04 7.74 7.56 2cqcA9 ARG 111 H 0.01 0.33 0.28 -0.55 8.46 8.52 2cqcA9 ARG 111 HA 0.01 0.07 0.76 -0.75 4.34 4.43 2cqcA9 ARG 111 HB2 0.01 0.03 -0.02 -0.04 1.90 1.88 2cqcA9 ARG 111 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 2cqcA9 ARG 111 HG2 0.02 0.07 -0.04 -0.04 1.67 1.67 2cqcA9 ARG 111 HG3 0.01 -0.10 0.05 -0.04 1.67 1.59 2cqcA9 ARG 111 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2cqcA9 ARG 111 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2cqcA9 ALA 112 H 0.01 0.03 0.18 -0.55 8.40 8.07 2cqcA9 ALA 112 HA 0.00 0.20 0.88 -0.75 4.34 4.67 2cqcA9 ALA 112 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.36 2cqcA9 ASN 113 H 0.01 -0.04 0.20 -0.55 8.53 8.15 2cqcA9 ASN 113 HA 0.01 0.16 0.72 -0.75 4.76 4.89 2cqcA9 ASN 113 HB2 0.01 0.05 0.10 -0.04 2.88 2.99 2cqcA9 ASN 113 HB3 0.01 -0.07 0.10 -0.04 2.79 2.78 2cqcA9 ASN 113 HD21 0.01 0.03 -0.09 -0.04 7.03 6.94 2cqcA9 ASN 113 HD22 0.01 -0.10 -0.04 -0.04 7.74 7.58 2cqcA9 PRO 114 HA 0.01 0.14 0.38 -0.51 4.44 4.46 2cqcA9 PRO 114 HB2 0.01 0.05 0.13 -0.04 2.28 2.43 2cqcA9 PRO 114 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2cqcA9 PRO 114 HG2 0.01 0.05 -0.03 -0.04 2.03 2.01 2cqcA9 PRO 114 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2cqcA9 PRO 114 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2cqcA9 PRO 114 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 2cqcA9 ASP 115 H 0.02 0.14 0.15 -0.55 8.40 8.16 2cqcA9 ASP 115 HA 0.03 0.19 0.59 -0.75 4.63 4.69 2cqcA9 ASP 115 HB2 0.05 -0.07 0.11 -0.04 2.71 2.77 2cqcA9 ASP 115 HB3 0.04 0.16 0.09 -0.04 2.70 2.94 2cqcA9 PRO 116 HA 0.02 0.15 0.36 -0.51 4.44 4.46 2cqcA9 PRO 116 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 2cqcA9 PRO 116 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2cqcA9 PRO 116 HG2 0.05 -0.15 0.03 -0.04 2.03 1.91 2cqcA9 PRO 116 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 2cqcA9 PRO 116 HD2 0.05 0.05 0.23 -0.04 3.68 3.96 2cqcA9 PRO 116 HD3 0.03 0.25 0.21 -0.04 3.65 4.10 2cqcA9 ASN 117 H 0.04 -0.00 -0.89 -0.55 8.53 7.13 2cqcA9 ASN 117 HA 0.03 0.05 0.18 -0.75 4.76 4.27 2cqcA9 ASN 117 HB2 0.02 0.10 0.24 -0.04 2.88 3.19 2cqcA9 ASN 117 HB3 0.01 -0.02 0.11 -0.04 2.79 2.85 2cqcA9 ASN 117 HD21 0.01 0.28 -0.43 -0.04 7.03 6.86 2cqcA9 ASN 117 HD22 0.01 0.02 -0.13 -0.04 7.74 7.60 2cqcA9 CYS 118 H 0.07 -0.08 -0.17 -0.55 8.50 7.77 2cqcA9 CYS 118 HA 0.08 0.20 0.80 -0.75 4.58 4.91 2cqcA9 CYS 118 HB2 0.07 -0.08 -0.02 -0.04 2.97 2.90 2cqcA9 CYS 118 HB3 0.10 0.03 -0.12 -0.04 2.97 2.94 2cqcA9 CYS 119 H 0.12 -0.04 0.08 -0.55 8.50 8.11 2cqcA9 CYS 119 HA 0.30 0.02 0.41 -0.75 4.58 4.55 2cqcA9 CYS 119 HB2 0.28 0.03 0.00 -0.04 2.97 3.24 2cqcA9 CYS 119 HB3 0.20 -0.01 0.10 -0.04 2.97 3.21 2cqcA9 LEU 120 H 0.21 0.17 0.19 -0.55 8.37 8.39 2cqcA9 LEU 120 HA 0.11 0.16 0.91 -0.75 4.35 4.78 2cqcA9 LEU 120 HB2 0.20 0.06 -0.14 -0.04 1.64 1.72 2cqcA9 LEU 120 HB3 0.26 0.25 0.22 -0.04 1.64 2.34 2cqcA9 LEU 120 HG 0.15 -0.04 -0.23 -0.04 1.64 1.48 2cqcA9 LEU 120 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 2cqcA9 LEU 120 HD23 0.37 0.00 -0.08 -0.04 0.89 1.15 2cqcA9 GLY 121 H 0.06 0.59 0.28 -0.55 8.43 8.81 2cqcA9 GLY 121 HA2 -0.24 0.10 1.22 -0.51 4.01 4.58 2cqcA9 GLY 121 HA3 -0.26 -0.02 0.34 -0.51 4.01 3.57 2cqcA9 VAL 122 H -0.19 0.41 0.30 -0.55 8.24 8.20 2cqcA9 VAL 122 HA 0.11 0.14 0.90 -0.75 4.13 4.52 2cqcA9 VAL 122 HB -0.09 -0.10 0.05 -0.04 2.12 1.94 2cqcA9 VAL 122 HG13 0.10 0.02 -0.00 -0.04 0.97 1.04 2cqcA9 VAL 122 HG23 0.09 -0.03 -0.13 -0.04 0.95 0.83 2cqcA9 PHE 123 H 0.23 0.43 0.16 -0.55 8.34 8.60 2cqcA9 PHE 123 HA 0.03 0.12 0.93 -0.75 4.62 4.94 2cqcA9 PHE 123 HB2 -0.02 -0.00 -0.07 -0.04 3.15 3.01 2cqcA9 PHE 123 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 2cqcA9 PHE 123 HD2 -0.05 0.01 -0.20 -0.04 7.28 7.00 2cqcA9 PHE 123 HE2 -0.25 0.02 -0.13 -0.04 7.38 6.99 2cqcA9 PHE 123 HZ -0.20 0.06 -0.11 -0.04 7.32 7.03 2cqcA9 GLY 124 H 0.22 0.06 0.02 -0.55 8.43 8.18 2cqcA9 GLY 124 HA2 0.07 0.01 0.38 -0.51 4.01 3.96 2cqcA9 GLY 124 HA3 0.08 -0.01 0.39 -0.51 4.01 3.96 2cqcA9 LEU 125 H -0.01 0.12 0.08 -0.55 8.37 8.02 2cqcA9 LEU 125 HA -0.03 0.24 0.76 -0.75 4.35 4.57 2cqcA9 LEU 125 HB2 -0.12 0.01 -0.09 -0.04 1.64 1.40 2cqcA9 LEU 125 HB3 -0.10 -0.11 -0.04 -0.04 1.64 1.35 2cqcA9 LEU 125 HG -0.06 0.06 -0.46 -0.04 1.64 1.14 2cqcA9 LEU 125 HD13 -0.17 -0.04 -0.29 -0.04 0.93 0.38 2cqcA9 LEU 125 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2cqcA9 SER 126 H -0.09 0.10 -0.02 -0.55 8.46 7.90 2cqcA9 SER 126 HA -0.11 0.06 0.35 -0.75 4.49 4.04 2cqcA9 SER 126 HB2 -0.16 0.13 0.08 -0.04 3.95 3.96 2cqcA9 SER 126 HB3 -0.20 -0.03 -0.04 -0.04 3.93 3.62 2cqcA9 LEU 127 H -0.13 0.12 0.11 -0.55 8.37 7.92 2cqcA9 LEU 127 HA -0.01 0.14 0.29 -0.75 4.35 4.01 2cqcA9 LEU 127 HB2 0.17 -0.09 0.12 -0.04 1.64 1.81 2cqcA9 LEU 127 HB3 0.14 0.00 0.03 -0.04 1.64 1.77 2cqcA9 LEU 127 HG -0.00 -0.01 0.13 -0.04 1.64 1.71 2cqcA9 LEU 127 HD13 0.12 0.00 0.03 -0.04 0.93 1.04 2cqcA9 LEU 127 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2cqcA9 TYR 128 H -0.52 0.08 -0.22 -0.55 8.29 7.09 2cqcA9 TYR 128 HA -0.00 0.09 0.93 -0.75 4.56 4.83 2cqcA9 TYR 128 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.01 2cqcA9 TYR 128 HB3 0.01 0.02 -0.01 -0.04 2.98 2.96 2cqcA9 TYR 128 HD2 0.00 -0.03 0.01 -0.04 7.15 7.09 2cqcA9 TYR 128 HE2 0.00 0.01 0.04 -0.04 6.85 6.86 2cqcA9 THR 129 H -0.01 0.24 0.09 -0.55 8.28 8.05 2cqcA9 THR 129 HA -0.02 0.12 0.88 -0.75 4.39 4.61 2cqcA9 THR 129 HB -0.15 0.00 -0.06 -0.04 4.32 4.08 2cqcA9 THR 129 HG23 -0.07 -0.02 -0.10 -0.04 1.22 0.99 2cqcA9 THR 130 H 0.02 0.16 0.14 -0.55 8.28 8.06 2cqcA9 THR 130 HA 0.15 0.29 0.95 -0.75 4.39 5.02 2cqcA9 THR 130 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 2cqcA9 THR 130 HG23 0.10 0.07 -0.10 -0.04 1.22 1.26 2cqcA9 GLU 131 H 0.10 0.25 0.16 -0.55 8.60 8.56 2cqcA9 GLU 131 HA -0.03 0.09 0.31 -0.75 4.29 3.90 2cqcA9 GLU 131 HB2 0.05 0.02 0.19 -0.04 2.09 2.31 2cqcA9 GLU 131 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2cqcA9 GLU 131 HG2 -0.05 -0.07 0.00 -0.04 2.34 2.19 2cqcA9 GLU 131 HG3 -0.03 -0.03 -0.11 -0.04 2.34 2.14 2cqcA9 ARG 132 H 0.01 0.08 -0.20 -0.55 8.46 7.79 2cqcA9 ARG 132 HA -0.00 0.11 0.36 -0.75 4.34 4.06 2cqcA9 ARG 132 HB2 0.01 0.08 -0.01 -0.04 1.90 1.94 2cqcA9 ARG 132 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 2cqcA9 ARG 132 HG2 0.02 -0.14 0.00 -0.04 1.67 1.51 2cqcA9 ARG 132 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 2cqcA9 ARG 132 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 2cqcA9 ARG 132 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2cqcA9 ASP 133 H 0.02 0.02 -0.27 -0.55 8.40 7.61 2cqcA9 ASP 133 HA 0.02 0.07 0.36 -0.75 4.63 4.32 2cqcA9 ASP 133 HB2 0.02 -0.13 0.18 -0.04 2.71 2.74 2cqcA9 ASP 133 HB3 0.00 0.04 0.15 -0.04 2.70 2.84 2cqcA9 LEU 134 H -0.02 0.37 -0.10 -0.55 8.37 8.08 2cqcA9 LEU 134 HA 0.08 0.08 0.39 -0.75 4.35 4.14 2cqcA9 LEU 134 HB2 -0.12 0.02 0.04 -0.04 1.64 1.53 2cqcA9 LEU 134 HB3 -0.29 0.04 -0.10 -0.04 1.64 1.24 2cqcA9 LEU 134 HG -0.04 -0.07 -0.06 -0.04 1.64 1.43 2cqcA9 LEU 134 HD13 -0.15 0.00 -0.17 -0.04 0.93 0.56 2cqcA9 LEU 134 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 2cqcA9 ARG 135 H -0.04 0.64 -0.12 -0.55 8.46 8.38 2cqcA9 ARG 135 HA -0.05 -0.00 0.31 -0.75 4.34 3.85 2cqcA9 ARG 135 HB2 -0.01 0.05 0.22 -0.04 1.90 2.11 2cqcA9 ARG 135 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 2cqcA9 ARG 135 HG2 -0.07 -0.03 -0.03 -0.04 1.67 1.49 2cqcA9 ARG 135 HG3 -0.05 0.08 -0.06 -0.04 1.67 1.60 2cqcA9 ARG 135 HD2 -0.03 -0.05 -0.08 -0.04 3.22 3.02 2cqcA9 ARG 135 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2cqcA9 GLU 136 H 0.03 0.58 -0.26 -0.55 8.60 8.40 2cqcA9 GLU 136 HA 0.03 0.02 0.51 -0.75 4.29 4.11 2cqcA9 GLU 136 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 2cqcA9 GLU 136 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 2cqcA9 GLU 136 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2cqcA9 GLU 136 HG3 0.01 0.09 0.06 -0.04 2.34 2.47 2cqcA9 VAL 137 H 0.09 0.42 -0.04 -0.55 8.24 8.16 2cqcA9 VAL 137 HA 0.01 -0.01 0.40 -0.75 4.13 3.78 2cqcA9 VAL 137 HB 0.31 0.04 0.18 -0.04 2.12 2.61 2cqcA9 VAL 137 HG13 0.10 -0.00 -0.08 -0.04 0.97 0.95 2cqcA9 VAL 137 HG23 0.06 -0.02 0.00 -0.04 0.95 0.95 2cqcA9 PHE 138 H 0.38 0.54 -0.31 -0.55 8.34 8.40 2cqcA9 PHE 138 HA 0.27 0.14 0.66 -0.75 4.62 4.94 2cqcA9 PHE 138 HB2 0.09 0.05 0.01 -0.04 3.15 3.27 2cqcA9 PHE 138 HB3 0.29 -0.02 -0.09 -0.04 3.06 3.20 2cqcA9 PHE 138 HD2 0.27 -0.00 -0.13 -0.04 7.28 7.38 2cqcA9 PHE 138 HE2 0.12 -0.03 -0.13 -0.04 7.38 7.30 2cqcA9 PHE 138 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 2cqcA9 SER 139 H 0.17 0.52 0.01 -0.55 8.46 8.61 2cqcA9 SER 139 HA 0.13 0.14 0.43 -0.75 4.49 4.44 2cqcA9 SER 139 HB2 0.04 -0.09 0.04 -0.04 3.95 3.90 2cqcA9 SER 139 HB3 0.06 0.12 0.20 -0.04 3.93 4.26 2cqcA9 LYS 140 H -0.04 0.36 -0.36 -0.55 8.42 7.82 2cqcA9 LYS 140 HA -0.05 -0.06 0.28 -0.75 4.32 3.74 2cqcA9 LYS 140 HB2 -0.17 -0.07 0.02 -0.04 1.87 1.60 2cqcA9 LYS 140 HB3 -0.14 -0.01 0.07 -0.04 1.79 1.67 2cqcA9 LYS 140 HG2 -0.55 0.06 -0.12 -0.04 1.46 0.81 2cqcA9 LYS 140 HG3 -0.86 -0.02 -0.15 -0.04 1.46 0.39 2cqcA9 LYS 140 HD2 -0.27 -0.13 0.02 -0.04 1.69 1.26 2cqcA9 LYS 140 HD3 -0.26 0.01 0.10 -0.04 1.68 1.48 2cqcA9 LYS 140 HE2 -0.30 -0.08 0.09 -0.04 2.99 2.65 2cqcA9 LYS 140 HE3 -1.37 0.10 0.11 -0.04 2.99 1.79 2cqcA9 TYR 141 H -0.16 0.41 -0.37 -0.55 8.29 7.62 2cqcA9 TYR 141 HA 0.00 -0.05 0.43 -0.75 4.56 4.19 2cqcA9 TYR 141 HB2 0.08 0.16 0.12 -0.04 3.06 3.39 2cqcA9 TYR 141 HB3 -0.00 -0.13 -0.05 -0.04 2.98 2.76 2cqcA9 TYR 141 HD2 -0.13 -0.06 0.05 -0.04 7.15 6.97 2cqcA9 TYR 141 HE2 -0.31 -0.06 0.01 -0.04 6.85 6.45 2cqcA9 GLY 142 H 0.24 0.39 -0.01 -0.55 8.43 8.51 2cqcA9 GLY 142 HA2 0.12 0.04 0.37 -0.51 4.01 4.03 2cqcA9 GLY 142 HA3 0.17 -0.06 0.35 -0.51 4.01 3.96 2cqcA9 PRO 143 HA 0.08 0.05 0.49 -0.51 4.44 4.55 2cqcA9 PRO 143 HB2 0.08 0.01 -0.03 -0.04 2.28 2.29 2cqcA9 PRO 143 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2cqcA9 PRO 143 HG2 0.13 -0.07 0.14 -0.04 2.03 2.19 2cqcA9 PRO 143 HG3 0.08 0.03 0.10 -0.04 2.03 2.19 2cqcA9 PRO 143 HD2 0.13 0.08 0.23 -0.04 3.68 4.09 2cqcA9 PRO 143 HD3 0.09 0.15 0.19 -0.04 3.65 4.04 2cqcA9 ILE 144 H 0.04 0.15 0.21 -0.55 8.25 8.10 2cqcA9 ILE 144 HA -0.19 0.13 0.81 -0.75 4.18 4.18 2cqcA9 ILE 144 HB -0.05 -0.03 0.04 -0.04 1.89 1.82 2cqcA9 ILE 144 HG12 -0.08 0.02 -0.15 -0.04 1.49 1.24 2cqcA9 ILE 144 HG13 0.09 0.17 -0.13 -0.04 1.21 1.30 2cqcA9 ILE 144 HG23 -0.25 -0.02 -0.17 -0.04 0.93 0.45 2cqcA9 ILE 144 HD13 0.06 -0.03 0.04 -0.04 0.88 0.91 2cqcA9 ALA 145 H -0.20 0.27 0.14 -0.55 8.40 8.06 2cqcA9 ALA 145 HA -0.00 0.14 0.60 -0.75 4.34 4.32 2cqcA9 ALA 145 HB3 0.03 -0.04 -0.12 -0.04 1.41 1.24 2cqcA9 ASP 146 H -0.04 0.27 0.14 -0.55 8.40 8.23 2cqcA9 ASP 146 HA -0.01 0.18 0.60 -0.75 4.63 4.65 2cqcA9 ASP 146 HB2 0.25 -0.07 -0.08 -0.04 2.71 2.77 2cqcA9 ASP 146 HB3 0.10 -0.02 0.02 -0.04 2.70 2.76 2cqcA9 VAL 147 H -0.02 0.24 0.12 -0.55 8.24 8.03 2cqcA9 VAL 147 HA -0.17 0.18 0.81 -0.75 4.13 4.20 2cqcA9 VAL 147 HB -0.09 -0.06 0.05 -0.04 2.12 1.98 2cqcA9 VAL 147 HG13 -0.16 -0.00 -0.07 -0.04 0.97 0.69 2cqcA9 VAL 147 HG23 -0.20 0.04 -0.17 -0.04 0.95 0.57 2cqcA9 SER 148 H -0.11 0.53 0.16 -0.55 8.46 8.50 2cqcA9 SER 148 HA 0.01 0.13 0.98 -0.75 4.49 4.87 2cqcA9 SER 148 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.98 2cqcA9 SER 148 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2cqcA9 ILE 149 H 0.06 0.13 0.12 -0.55 8.25 8.01 2cqcA9 ILE 149 HA -0.15 0.03 0.82 -0.75 4.18 4.12 2cqcA9 ILE 149 HB -0.20 -0.04 0.06 -0.04 1.89 1.68 2cqcA9 ILE 149 HG12 -0.18 0.07 -0.16 -0.04 1.49 1.18 2cqcA9 ILE 149 HG13 -0.08 -0.08 -0.13 -0.04 1.21 0.88 2cqcA9 ILE 149 HG23 -0.59 0.07 -0.14 -0.04 0.93 0.23 2cqcA9 ILE 149 HD13 -0.07 -0.01 -0.46 -0.04 0.88 0.29 2cqcA9 VAL 150 H -0.33 0.44 0.41 -0.55 8.24 8.21 2cqcA9 VAL 150 HA -0.05 0.09 0.70 -0.75 4.13 4.11 2cqcA9 VAL 150 HB -1.14 0.10 0.25 -0.04 2.12 1.29 2cqcA9 VAL 150 HG13 -0.26 0.01 -0.07 -0.04 0.97 0.60 2cqcA9 VAL 150 HG23 0.25 -0.00 -0.04 -0.04 0.95 1.12 2cqcA9 TYR 151 H 0.17 0.21 0.24 -0.55 8.29 8.36 2cqcA9 TYR 151 HA -0.13 -0.12 1.00 -0.75 4.56 4.55 2cqcA9 TYR 151 HB2 -0.05 0.01 0.04 -0.04 3.06 3.01 2cqcA9 TYR 151 HB3 -0.05 0.20 -0.01 -0.04 2.98 3.08 2cqcA9 TYR 151 HD2 -0.06 0.09 0.06 -0.04 7.15 7.20 2cqcA9 TYR 151 HE2 -0.04 -0.00 0.10 -0.04 6.85 6.86 2cqcA9 ASP 152 H 0.04 0.33 0.02 -0.55 8.40 8.24 2cqcA9 ASP 152 HA 0.03 0.01 0.48 -0.75 4.63 4.39 2cqcA9 ASP 152 HB2 0.01 0.11 0.06 -0.04 2.71 2.85 2cqcA9 ASP 152 HB3 0.03 0.37 0.04 -0.04 2.70 3.09 2cqcA9 GLN 153 H 0.04 0.07 0.15 -0.55 8.47 8.18 2cqcA9 GLN 153 HA 0.03 0.15 0.43 -0.75 4.36 4.21 2cqcA9 GLN 153 HB2 0.03 -0.08 0.12 -0.04 2.15 2.18 2cqcA9 GLN 153 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2cqcA9 GLN 153 HG2 0.03 0.04 0.03 -0.04 2.40 2.46 2cqcA9 GLN 153 HG3 0.04 -0.00 0.08 -0.04 2.39 2.47 2cqcA9 GLN 153 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2cqcA9 GLN 153 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 2cqcA9 GLN 154 H 0.03 -0.07 -0.05 -0.55 8.47 7.83 2cqcA9 GLN 154 HA 0.01 0.23 0.77 -0.75 4.36 4.62 2cqcA9 GLN 154 HB2 0.02 -0.09 0.13 -0.04 2.15 2.17 2cqcA9 GLN 154 HB3 0.02 0.03 -0.02 -0.04 2.02 2.00 2cqcA9 GLN 154 HG2 0.02 -0.06 -0.07 -0.04 2.40 2.25 2cqcA9 GLN 154 HG3 0.02 0.02 -0.01 -0.04 2.39 2.37 2cqcA9 GLN 154 HE21 0.01 -0.05 -0.13 -0.04 6.97 6.76 2cqcA9 GLN 154 HE22 0.01 0.03 -0.06 -0.04 7.69 7.62 2cqcA9 SER 155 H 0.03 -0.04 0.01 -0.55 8.46 7.92 2cqcA9 SER 155 HA 0.02 -0.02 0.41 -0.75 4.49 4.15 2cqcA9 SER 155 HB2 0.03 -0.07 0.15 -0.04 3.95 4.02 2cqcA9 SER 155 HB3 0.03 0.19 0.13 -0.04 3.93 4.24 2cqcA9 ARG 156 H 0.02 0.10 0.24 -0.55 8.46 8.27 2cqcA9 ARG 156 HA 0.03 0.12 0.27 -0.75 4.34 4.01 2cqcA9 ARG 156 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 2cqcA9 ARG 156 HB3 0.02 -0.06 0.03 -0.04 1.80 1.76 2cqcA9 ARG 156 HG2 0.00 -0.04 0.00 -0.04 1.67 1.60 2cqcA9 ARG 156 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 2cqcA9 ARG 156 HD2 -0.00 0.05 0.05 -0.04 3.22 3.27 2cqcA9 ARG 156 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 2cqcA9 ARG 157 H 0.05 -0.09 -0.39 -0.55 8.46 7.48 2cqcA9 ARG 157 HA 0.10 -0.03 0.52 -0.75 4.34 4.17 2cqcA9 ARG 157 HB2 0.07 0.34 0.00 -0.04 1.90 2.27 2cqcA9 ARG 157 HB3 0.08 -0.13 -0.00 -0.04 1.80 1.71 2cqcA9 ARG 157 HG2 0.04 -0.18 -0.01 -0.04 1.67 1.47 2cqcA9 ARG 157 HG3 0.02 0.26 -0.08 -0.04 1.67 1.84 2cqcA9 ARG 157 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.20 2cqcA9 ARG 157 HD3 0.04 -0.08 0.00 -0.04 3.22 3.15 2cqcA9 SER 158 H 0.03 0.02 0.30 -0.55 8.46 8.27 2cqcA9 SER 158 HA -0.17 -0.08 0.45 -0.75 4.49 3.95 2cqcA9 SER 158 HB2 -0.57 0.01 0.09 -0.04 3.95 3.44 2cqcA9 SER 158 HB3 -0.34 0.00 0.21 -0.04 3.93 3.77 2cqcA9 ARG 159 H -0.36 0.56 0.48 -0.55 8.46 8.58 2cqcA9 ARG 159 HA -0.08 0.09 0.53 -0.75 4.34 4.13 2cqcA9 ARG 159 HB2 -0.71 0.21 0.01 -0.04 1.90 1.36 2cqcA9 ARG 159 HB3 -0.33 -0.05 -0.04 -0.04 1.80 1.34 2cqcA9 ARG 159 HG2 -0.08 -0.05 -0.49 -0.04 1.67 1.01 2cqcA9 ARG 159 HG3 -0.06 0.02 -0.24 -0.04 1.67 1.35 2cqcA9 ARG 159 HD2 0.03 0.07 0.07 -0.04 3.22 3.36 2cqcA9 ARG 159 HD3 0.06 -0.11 0.02 -0.04 3.22 3.14 2cqcA9 GLY 160 H -0.42 0.21 -0.00 -0.55 8.43 7.67 2cqcA9 GLY 160 HA2 -0.10 0.10 0.19 -0.51 4.01 3.70 2cqcA9 GLY 160 HA3 0.02 0.17 0.73 -0.51 4.01 4.43 2cqcA9 PHE 161 H -0.68 0.11 0.06 -0.55 8.34 7.28 2cqcA9 PHE 161 HA -0.47 0.29 1.00 -0.75 4.62 4.68 2cqcA9 PHE 161 HB2 -1.04 0.07 -0.01 -0.04 3.15 2.13 2cqcA9 PHE 161 HB3 -0.85 -0.02 0.03 -0.04 3.06 2.18 2cqcA9 PHE 161 HD2 -0.12 -0.00 -0.12 -0.04 7.28 7.00 2cqcA9 PHE 161 HE2 0.04 0.03 -0.06 -0.04 7.38 7.34 2cqcA9 PHE 161 HZ 0.03 0.01 -0.05 -0.04 7.32 7.26 2cqcA9 ALA 162 H -0.43 0.95 0.37 -0.55 8.40 8.75 2cqcA9 ALA 162 HA -0.18 -0.02 0.90 -0.75 4.34 4.29 2cqcA9 ALA 162 HB3 -0.22 0.01 -0.08 -0.04 1.41 1.07 2cqcA9 PHE 163 H 0.09 0.58 0.30 -0.55 8.34 8.76 2cqcA9 PHE 163 HA -0.18 0.17 1.01 -0.75 4.62 4.86 2cqcA9 PHE 163 HB2 -0.24 0.04 0.19 -0.04 3.15 3.11 2cqcA9 PHE 163 HB3 -0.46 -0.01 0.02 -0.04 3.06 2.56 2cqcA9 PHE 163 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.17 2cqcA9 PHE 163 HE2 0.10 0.01 -0.08 -0.04 7.38 7.36 2cqcA9 PHE 163 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 2cqcA9 VAL 164 H -0.14 0.75 0.39 -0.55 8.24 8.69 2cqcA9 VAL 164 HA -0.28 0.08 0.98 -0.75 4.13 4.15 2cqcA9 VAL 164 HB -0.07 0.04 0.10 -0.04 2.12 2.14 2cqcA9 VAL 164 HG13 -0.33 0.01 -0.12 -0.04 0.97 0.49 2cqcA9 VAL 164 HG23 -0.39 -0.02 -0.28 -0.04 0.95 0.22 2cqcA9 TYR 165 H -0.25 0.34 0.20 -0.55 8.29 8.02 2cqcA9 TYR 165 HA 0.08 0.11 0.74 -0.75 4.56 4.74 2cqcA9 TYR 165 HB2 -0.04 -0.08 0.07 -0.04 3.06 2.96 2cqcA9 TYR 165 HB3 0.02 0.06 0.04 -0.04 2.98 3.06 2cqcA9 TYR 165 HD2 0.03 -0.01 -0.08 -0.04 7.15 7.05 2cqcA9 TYR 165 HE2 0.03 0.01 -0.08 -0.04 6.85 6.76 2cqcA9 PHE 166 H 0.31 0.23 0.14 -0.55 8.34 8.46 2cqcA9 PHE 166 HA 0.10 0.09 0.86 -0.75 4.62 4.92 2cqcA9 PHE 166 HB2 0.10 0.11 -0.05 -0.04 3.15 3.26 2cqcA9 PHE 166 HB3 0.08 -0.07 -0.06 -0.04 3.06 2.96 2cqcA9 PHE 166 HD2 0.09 -0.01 -0.15 -0.04 7.28 7.17 2cqcA9 PHE 166 HE2 0.18 0.02 -0.17 -0.04 7.38 7.37 2cqcA9 PHE 166 HZ 0.38 -0.01 -0.10 -0.04 7.32 7.55 2cqcA9 GLU 167 H 0.27 0.23 0.12 -0.55 8.60 8.68 2cqcA9 GLU 167 HA 0.09 0.08 0.40 -0.75 4.29 4.10 2cqcA9 GLU 167 HB2 0.14 -0.02 0.16 -0.04 2.09 2.33 2cqcA9 GLU 167 HB3 0.08 0.01 -0.01 -0.04 1.99 2.03 2cqcA9 GLU 167 HG2 0.06 0.00 0.00 -0.04 2.34 2.36 2cqcA9 GLU 167 HG3 0.09 0.05 -0.04 -0.04 2.34 2.40 2cqcA9 ASN 168 H 0.16 0.09 -0.04 -0.55 8.53 8.19 2cqcA9 ASN 168 HA 0.07 0.28 0.71 -0.75 4.76 5.05 2cqcA9 ASN 168 HB2 0.05 -0.08 0.01 -0.04 2.88 2.81 2cqcA9 ASN 168 HB3 0.03 -0.09 0.14 -0.04 2.79 2.83 2cqcA9 ASN 168 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.95 2cqcA9 ASN 168 HD22 0.03 0.06 -0.04 -0.04 7.74 7.75 2cqcA9 VAL 169 H 0.03 0.20 0.15 -0.55 8.24 8.06 2cqcA9 VAL 169 HA 0.01 0.26 0.50 -0.75 4.13 4.16 2cqcA9 VAL 169 HB 0.00 -0.13 0.15 -0.04 2.12 2.10 2cqcA9 VAL 169 HG13 -0.01 0.01 0.08 -0.04 0.97 1.01 2cqcA9 VAL 169 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 2cqcA9 ASP 170 H -0.01 0.08 -0.11 -0.55 8.40 7.81 2cqcA9 ASP 170 HA -0.06 0.10 0.41 -0.75 4.63 4.33 2cqcA9 ASP 170 HB2 -0.01 0.02 0.12 -0.04 2.71 2.79 2cqcA9 ASP 170 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.67 2cqcA9 ASP 171 H -0.02 0.02 -0.15 -0.55 8.40 7.70 2cqcA9 ASP 171 HA -0.05 0.09 0.29 -0.75 4.63 4.21 2cqcA9 ASP 171 HB2 0.10 -0.08 0.13 -0.04 2.71 2.82 2cqcA9 ASP 171 HB3 0.17 -0.02 0.04 -0.04 2.70 2.85 2cqcA9 ALA 172 H -0.26 0.22 -0.77 -0.55 8.40 7.05 2cqcA9 ALA 172 HA -1.79 0.07 0.54 -0.75 4.34 2.40 2cqcA9 ALA 172 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2cqcA9 LYS 173 H -0.19 0.60 0.18 -0.55 8.42 8.45 2cqcA9 LYS 173 HA -0.12 -0.03 0.34 -0.75 4.32 3.76 2cqcA9 LYS 173 HB2 -0.10 0.11 0.29 -0.04 1.87 2.13 2cqcA9 LYS 173 HB3 -0.09 -0.04 -0.03 -0.04 1.79 1.59 2cqcA9 LYS 173 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 2cqcA9 LYS 173 HG3 -0.06 0.11 -0.10 -0.04 1.46 1.36 2cqcA9 LYS 173 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 2cqcA9 LYS 173 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 2cqcA9 LYS 173 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2cqcA9 LYS 173 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2cqcA9 GLU 174 H -0.18 0.40 -0.19 -0.55 8.60 8.08 2cqcA9 GLU 174 HA -0.18 -0.03 0.29 -0.75 4.29 3.62 2cqcA9 GLU 174 HB2 -0.17 0.01 0.01 -0.04 2.09 1.90 2cqcA9 GLU 174 HB3 -0.11 -0.03 0.03 -0.04 1.99 1.83 2cqcA9 GLU 174 HG2 -0.30 -0.01 -0.17 -0.04 2.34 1.82 2cqcA9 GLU 174 HG3 -0.23 -0.02 -0.20 -0.04 2.34 1.85 2cqcA9 ALA 175 H -0.34 0.32 -0.60 -0.55 8.40 7.24 2cqcA9 ALA 175 HA -0.66 0.08 0.31 -0.75 4.34 3.32 2cqcA9 ALA 175 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.32 2cqcA9 LYS 176 H -0.12 0.43 0.04 -0.55 8.42 8.22 2cqcA9 LYS 176 HA -0.02 -0.09 0.27 -0.75 4.32 3.72 2cqcA9 LYS 176 HB2 -0.08 0.11 0.05 -0.04 1.87 1.91 2cqcA9 LYS 176 HB3 -0.03 -0.06 0.00 -0.04 1.79 1.65 2cqcA9 LYS 176 HG2 0.01 -0.07 -0.05 -0.04 1.46 1.30 2cqcA9 LYS 176 HG3 -0.04 0.10 -0.03 -0.04 1.46 1.45 2cqcA9 LYS 176 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 2cqcA9 LYS 176 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.48 2cqcA9 LYS 176 HE2 0.01 0.01 -0.20 -0.04 2.99 2.77 2cqcA9 LYS 176 HE3 -0.09 -0.07 -0.48 -0.04 2.99 2.31 2cqcA9 GLU 177 H -0.16 0.41 -0.87 -0.55 8.60 7.43 2cqcA9 GLU 177 HA -0.08 0.04 0.65 -0.75 4.29 4.15 2cqcA9 GLU 177 HB2 -0.15 0.11 0.09 -0.04 2.09 2.11 2cqcA9 GLU 177 HB3 -0.09 -0.05 0.00 -0.04 1.99 1.81 2cqcA9 GLU 177 HG2 -0.10 0.17 -0.13 -0.04 2.34 2.23 2cqcA9 GLU 177 HG3 -0.07 -0.06 -0.07 -0.04 2.34 2.09 2cqcA9 ARG 178 H -0.29 0.63 0.20 -0.55 8.46 8.45 2cqcA9 ARG 178 HA -0.11 0.06 0.58 -0.75 4.34 4.12 2cqcA9 ARG 178 HB2 -0.77 0.18 0.20 -0.04 1.90 1.47 2cqcA9 ARG 178 HB3 -0.13 -0.06 0.24 -0.04 1.80 1.81 2cqcA9 ARG 178 HG2 0.05 -0.05 0.06 -0.04 1.67 1.68 2cqcA9 ARG 178 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 2cqcA9 ARG 178 HD2 -0.20 0.11 0.14 -0.04 3.22 3.23 2cqcA9 ARG 178 HD3 -0.15 -0.04 0.07 -0.04 3.22 3.06 2cqcA9 ALA 179 H -0.14 0.11 -1.08 -0.55 8.40 6.74 2cqcA9 ALA 179 HA -0.10 0.13 0.77 -0.75 4.34 4.38 2cqcA9 ALA 179 HB3 -0.10 -0.06 -0.35 -0.04 1.41 0.86 2cqcA9 ASN 180 H -0.04 0.28 -0.08 -0.55 8.53 8.14 2cqcA9 ASN 180 HA 0.01 -0.24 0.40 -0.75 4.76 4.18 2cqcA9 ASN 180 HB2 -0.01 -0.11 0.13 -0.04 2.88 2.85 2cqcA9 ASN 180 HB3 -0.02 0.21 0.27 -0.04 2.79 3.20 2cqcA9 ASN 180 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 2cqcA9 ASN 180 HD22 -0.01 -0.07 -0.20 -0.04 7.74 7.42 2cqcA9 GLY 181 H 0.02 -0.07 0.38 -0.55 8.43 8.21 2cqcA9 GLY 181 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2cqcA9 GLY 181 HA3 0.00 -0.08 0.39 -0.51 4.01 3.81 2cqcA9 MET 182 H 0.02 0.42 0.15 -0.55 8.47 8.51 2cqcA9 MET 182 HA 0.01 0.11 0.93 -0.75 4.52 4.82 2cqcA9 MET 182 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.06 2cqcA9 MET 182 HB3 -0.00 0.18 -0.29 -0.04 2.03 1.89 2cqcA9 MET 182 HG2 0.04 0.13 0.06 -0.04 2.63 2.82 2cqcA9 MET 182 HG3 0.04 -0.15 -0.27 -0.04 2.56 2.14 2cqcA9 MET 182 HE3 0.03 -0.03 -0.09 -0.04 2.10 1.97 2cqcA9 GLU 183 H 0.01 0.16 0.11 -0.55 8.60 8.33 2cqcA9 GLU 183 HA 0.01 0.01 0.26 -0.75 4.29 3.82 2cqcA9 GLU 183 HB2 0.00 0.03 0.01 -0.04 2.09 2.10 2cqcA9 GLU 183 HB3 0.00 0.02 0.10 -0.04 1.99 2.08 2cqcA9 GLU 183 HG2 0.00 -0.09 -0.46 -0.04 2.34 1.75 2cqcA9 GLU 183 HG3 0.00 0.05 -0.19 -0.04 2.34 2.15 2cqcA9 LEU 184 H 0.00 0.46 -0.13 -0.55 8.37 8.16 2cqcA9 LEU 184 HA 0.01 0.08 0.81 -0.75 4.35 4.50 2cqcA9 LEU 184 HB2 0.05 0.08 -0.10 -0.04 1.64 1.63 2cqcA9 LEU 184 HB3 0.02 0.20 0.13 -0.04 1.64 1.94 2cqcA9 LEU 184 HG -0.02 -0.06 -0.22 -0.04 1.64 1.30 2cqcA9 LEU 184 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2cqcA9 LEU 184 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2cqcA9 ASP 185 H -0.00 0.21 0.06 -0.55 8.40 8.13 2cqcA9 ASP 185 HA -0.00 0.04 0.33 -0.75 4.63 4.25 2cqcA9 ASP 185 HB2 -0.02 -0.02 -0.11 -0.04 2.71 2.52 2cqcA9 ASP 185 HB3 -0.08 0.10 0.19 -0.04 2.70 2.86 2cqcA9 GLY 186 H -0.01 0.07 -0.36 -0.55 8.43 7.59 2cqcA9 GLY 186 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 2cqcA9 GLY 186 HA3 -0.01 0.16 0.62 -0.51 4.01 4.28 2cqcA9 ARG 187 H -0.04 0.44 -0.69 -0.55 8.46 7.62 2cqcA9 ARG 187 HA -0.02 0.10 0.81 -0.75 4.34 4.48 2cqcA9 ARG 187 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 2cqcA9 ARG 187 HB3 -0.04 0.10 -0.08 -0.04 1.80 1.74 2cqcA9 ARG 187 HG2 -0.07 0.04 -0.06 -0.04 1.67 1.54 2cqcA9 ARG 187 HG3 -0.11 -0.19 0.04 -0.04 1.67 1.38 2cqcA9 ARG 187 HD2 -0.02 0.07 -0.05 -0.04 3.22 3.18 2cqcA9 ARG 187 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 2cqcA9 ARG 188 H -0.00 0.10 0.12 -0.55 8.46 8.12 2cqcA9 ARG 188 HA 0.01 0.23 0.66 -0.75 4.34 4.49 2cqcA9 ARG 188 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 2cqcA9 ARG 188 HB3 0.01 0.05 -0.16 -0.04 1.80 1.66 2cqcA9 ARG 188 HG2 0.01 -0.01 -0.57 -0.04 1.67 1.06 2cqcA9 ARG 188 HG3 0.00 -0.06 -0.16 -0.04 1.67 1.42 2cqcA9 ARG 188 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.07 2cqcA9 ARG 188 HD3 0.00 0.12 -0.21 -0.04 3.22 3.09 2cqcA9 ILE 189 H 0.03 0.58 0.33 -0.55 8.25 8.65 2cqcA9 ILE 189 HA 0.04 0.60 1.12 -0.75 4.18 5.18 2cqcA9 ILE 189 HB 0.08 0.03 0.05 -0.04 1.89 2.01 2cqcA9 ILE 189 HG12 0.15 -0.07 -0.07 -0.04 1.49 1.45 2cqcA9 ILE 189 HG13 0.06 0.12 0.15 -0.04 1.21 1.51 2cqcA9 ILE 189 HG23 0.04 0.00 -0.10 -0.04 0.93 0.82 2cqcA9 ILE 189 HD13 0.12 0.05 -0.36 -0.04 0.88 0.64 2cqcA9 ARG 190 H 0.08 0.66 0.28 -0.55 8.46 8.92 2cqcA9 ARG 190 HA 0.04 -0.05 1.02 -0.75 4.34 4.59 2cqcA9 ARG 190 HB2 0.04 0.04 -0.04 -0.04 1.90 1.90 2cqcA9 ARG 190 HB3 0.09 -0.06 -0.06 -0.04 1.80 1.73 2cqcA9 ARG 190 HG2 0.01 0.12 0.02 -0.04 1.67 1.78 2cqcA9 ARG 190 HG3 0.01 -0.07 0.20 -0.04 1.67 1.77 2cqcA9 ARG 190 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 2cqcA9 ARG 190 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2cqcA9 VAL 191 H 0.04 0.16 0.22 -0.55 8.24 8.10 2cqcA9 VAL 191 HA 0.11 0.19 0.98 -0.75 4.13 4.66 2cqcA9 VAL 191 HB 0.03 0.02 0.11 -0.04 2.12 2.24 2cqcA9 VAL 191 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 2cqcA9 VAL 191 HG23 0.07 0.04 -0.37 -0.04 0.95 0.65 2cqcA9 SER 192 H 0.12 0.49 0.26 -0.55 8.46 8.78 2cqcA9 SER 192 HA -0.01 0.09 0.83 -0.75 4.49 4.65 2cqcA9 SER 192 HB2 0.17 0.15 0.03 -0.04 3.95 4.25 2cqcA9 SER 192 HB3 -0.10 -0.05 -0.01 -0.04 3.93 3.73 2cqcA9 GLY 193 H 0.00 0.06 0.10 -0.55 8.43 8.05 2cqcA9 GLY 193 HA2 0.07 0.12 0.66 -0.51 4.01 4.34 2cqcA9 GLY 193 HA3 0.04 0.10 0.34 -0.51 4.01 3.98 2cqcA9 PRO 194 HA 0.02 0.08 0.44 -0.51 4.44 4.46 2cqcA9 PRO 194 HB2 -0.00 0.08 0.09 -0.04 2.28 2.41 2cqcA9 PRO 194 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 2cqcA9 PRO 194 HG2 -0.01 0.02 0.00 -0.04 2.03 2.00 2cqcA9 PRO 194 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2cqcA9 PRO 194 HD2 0.00 -0.07 0.22 -0.04 3.68 3.79 2cqcA9 PRO 194 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 2cqcA9 SER 195 H -0.01 -0.20 -0.85 -0.55 8.46 6.85 2cqcA9 SER 195 HA -0.04 -0.00 0.29 -0.75 4.49 3.99 2cqcA9 SER 195 HB2 -0.06 0.02 -0.07 -0.04 3.95 3.80 2cqcA9 SER 195 HB3 -0.09 0.04 0.01 -0.04 3.93 3.85 2cqcA9 SER 196 H -0.05 0.07 0.11 -0.55 8.46 8.04 2cqcA9 SER 196 HA -0.02 -0.04 0.30 -0.75 4.49 3.98 2cqcA9 SER 196 HB2 0.01 0.18 -0.12 -0.04 3.95 3.98 2cqcA9 SER 196 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2cqcA9 GLY 197 H -0.02 -0.05 -0.29 -0.55 8.43 7.52 2cqcA9 GLY 197 HA2 -0.00 -0.00 0.08 -0.51 4.01 3.57 2cqcA9 GLY 197 HA3 0.00 0.23 0.48 -0.51 4.01 4.21